4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-propan-2-yl-1H-1,2,4-triazol-4-ium-5-one

C23H25N4O3+ — CID 54041943

IUPAC4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-propan-2-yl-1H-1,2,4-triazol-4-ium-5-one
SMILESCC(C)[N+]1(Cc2ccccc2OCCc2coc(-c3ccccc3)n2)C=NNC1=O
InChIInChI=1S/C23H24N4O3/c1-17(2)27(16-24-26-23(27)28)14-19-10-6-7-11-21(19)29-13-12-20-15-30-22(25-20)18-8-4-3-5-9-18/h3-11,15-17H,12-14H2,1-2H3/p+1
InChIKeyMLECGTVXBXNQAY-UHFFFAOYSA-O
MW405.48 g/mol
LogP4.35
Rot. Bonds8

About 4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-propan-2-yl-1H-1,2,4-triazol-4-ium-5-one

4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-propan-2-yl-1H-1,2,4-triazol-4-ium-5-one (PubChem CID 54041943) has the molecular formula C23H25N4O3+ and a molecular weight of 405.48 g/mol. Its IUPAC name is 4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-propan-2-yl-1H-1,2,4-triazol-4-ium-5-one.

Molecular Properties

Compound Name4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-propan-2-yl-1H-1,2,4-triazol-4-ium-5-one
PubChem CID54041943
Molecular FormulaC23H25N4O3+
Molecular Weight405.48 g/mol
Exact Mass405.19
IUPAC Name4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-propan-2-yl-1H-1,2,4-triazol-4-ium-5-one
SMILESCC(C)[N+]1(Cc2ccccc2OCCc2coc(-c3ccccc3)n2)C=NNC1=O
InChIInChI=1S/C23H24N4O3/c1-17(2)27(16-24-26-23(27)28)14-19-10-6-7-11-21(19)29-13-12-20-15-30-22(25-20)18-8-4-3-5-9-18/h3-11,15-17H,12-14H2,1-2H3/p+1
InChIKeyMLECGTVXBXNQAY-UHFFFAOYSA-O
XLogP4.35
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-propan-2-yl-1H-1,2,4-triazol-4-ium-5-one?
The IUPAC name of 4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-propan-2-yl-1H-1,2,4-triazol-4-ium-5-one (CID 54041943) is 4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-propan-2-yl-1H-1,2,4-triazol-4-ium-5-one.
What is the SMILES notation for 4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-propan-2-yl-1H-1,2,4-triazol-4-ium-5-one?
The canonical SMILES for 4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-propan-2-yl-1H-1,2,4-triazol-4-ium-5-one is CC(C)[N+]1(Cc2ccccc2OCCc2coc(-c3ccccc3)n2)C=NNC1=O.
What is the InChIKey of 4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-propan-2-yl-1H-1,2,4-triazol-4-ium-5-one?
The InChIKey is MLECGTVXBXNQAY-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H24N4O3/c1-17(2)27(16-24-26-23(27)28)14-19-10-6-7-11-21(19)29-13-12-20-15-30-22(25-20)18-8-4-3-5-9-18/h3-11,15-17H,12-14H2,1-2H3/p+1.
What are the key properties of 4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-propan-2-yl-1H-1,2,4-triazol-4-ium-5-one?
4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-propan-2-yl-1H-1,2,4-triazol-4-ium-5-one has a molecular weight of 405.48 g/mol, XLogP of 4.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[2-(2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]-4-propan-2-yl-1H-1,2,4-triazol-4-ium-5-one is sourced from PubChem (CID 54041943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).